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Boc-Β-Alanine
CAS: 3303-84-2 | C8H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3303-84-2
Molecular Formula:
C8H15NO4
Molecular Mass:
189.21 g/mol
Names and Synonyms:
Boc-Β-Alanine
β-Alanine, N-[(1,1-dimethylethoxy)carbonyl]-
β-Alanine, N-carboxy-, N-tert-butyl ester
N-[(1,1-Dimethylethoxy)carbonyl]-β-alanine
N-(t-Butoxycarbonyl)-β-alanine
N-[(t-Butyloxy)carbonyl]-β-alanine
N-tert-Butoxycarbonyl-β-alanine
N-(tert-Butyloxycarbonyl)-β-alanine
3-(tert-Butoxycarbonylamino)propionic acid
BOC-β-alanine
N-(tert-Butoxycarbonyl)-3-aminopropionic acid
BOC-3-aminopropanoic acid
N-Boc-β-alanine
3-(tert-Butoxycarbonylamino)propanoic acid
Boc-3-aminopropionic acid
3-[N-(tert-Butoxycarbonyl)amino]propionic acid
N-tert-Butoxycarbonyl-3-aminopropanoic acid
N-Boc-3-aminopropanoic acid
3-[(2-Methylpropan-2-yl)oxycarbonylamino]propanoic acid
Identifiers:
SMILES:
CC(C)(C)OC(O)=NCCC(=O)O
InChI:
InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11)
Key Properties
Melting Point
76-77 °C @ Solvent: Hexane, Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21099999999996 g/mol | RDKit | |
| 189.10010796 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)NCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO4/c1-8(2,3)13-7(12)9-5-4-6(10)11/h4-5H2,1-3H3,(H,9,12)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WCFJUSRQHZPVKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76-77 °C @ Solvent: Hexane, Ligroine | CAS Common Chemistry |
| Name | BOC-β-alanine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 79.12 Ų | RDKit |
| LogP | 1.1902000000000001 | RDKit |
| Molar Refractivity | 48.02160000000002 | RDKit |
